CID 78491

4-bromobutyl acetate

Structural Information

Molecular Formula
C6H11BrO2
SMILES
CC(=O)OCCCCBr
InChI
InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKey
UOABIRUEGSGTSA-UHFFFAOYSA-N
Compound name
4-bromobutyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

949
Patents

193.99425 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.00153 134.5
[M+Na]+ 216.98347 135.8
[M+NH4]+ 212.02807 138.7
[M+K]+ 232.95741 136.4
[M-H]- 192.98697 132.5
[M+Na-2H]- 214.96892 135.4
[M]+ 193.99370 132.7
[M]- 193.99480 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe